4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one

C12H15F2NO — CID 107514965

IUPAC4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one
SMILESCc1ccc(C(=O)CC(C)CN)c(F)c1F
InChIInChI=1S/C12H15F2NO/c1-7(6-15)5-10(16)9-4-3-8(2)11(13)12(9)14/h3-4,7H,5-6,15H2,1-2H3
InChIKeySOERLAFQZAUFDU-UHFFFAOYSA-N
MW227.25 g/mol
LogP2.44
Rot. Bonds4

About 4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one

4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one (PubChem CID 107514965) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is 4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one
PubChem CID107514965
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one
SMILESCc1ccc(C(=O)CC(C)CN)c(F)c1F
InChIInChI=1S/C12H15F2NO/c1-7(6-15)5-10(16)9-4-3-8(2)11(13)12(9)14/h3-4,7H,5-6,15H2,1-2H3
InChIKeySOERLAFQZAUFDU-UHFFFAOYSA-N
XLogP2.44
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one
CID 116596674
3-(4-aminophenyl)-1-(2,3-difluoro-4-methylphenyl)butan-1-one
CID 107515017
4-amino-1-(2-fluorophenyl)-3-methylbutan-1-one
CID 116596540
3-amino-1-(2,3-difluoro-4-methylphenyl)-5,5-dimethylhexan-1-one
CID 107515023
2-chloro-1-(2,3-difluoro-4-methylphenyl)ethanone
CID 130981144
4-amino-3-methyl-1-(4-methyl-3-pyridinyl)butan-1-one
CID 116596719
2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one
CID 107514823
7-amino-1-(2,3-difluoro-4-methylphenyl)heptan-1-one
CID 107514831
4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one
CID 116596644
3-(2,3-difluoro-4-methylphenyl)-3-oxopropanoic acid
CID 170887172
4-amino-1-(2,6-difluorophenyl)-3-methylbutan-1-one
CID 116596554
2-(2-aminoethoxy)-1-(2,3-difluoro-4-methylphenyl)ethanone
CID 107514948

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one?
The IUPAC name of 4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one (CID 107514965) is 4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one?
The canonical SMILES for 4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one is Cc1ccc(C(=O)CC(C)CN)c(F)c1F.
What is the InChIKey of 4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one?
The InChIKey is SOERLAFQZAUFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO/c1-7(6-15)5-10(16)9-4-3-8(2)11(13)12(9)14/h3-4,7H,5-6,15H2,1-2H3.
What are the key properties of 4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one?
4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one has a molecular weight of 227.25 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 107514965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).